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ANALYTICONDISCOVERY-ZINC04260162

 MMsINC code: MMs00034276
Type: Neutral
Formula: C23H31N3O4
SMILES:   O=C1N2C(CN(CC2)C(=O)C2CCCCC2)C(=O)NC1C(OCc1ccccc1)C
InChI:   InChI=1/C23H31N3O4/c1-16(30-15-17-8-4-2-5-9-17)20-23(29)26-13-12-25(14-19(26)21(27)24-20)22(28)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-20H,3,6-7,10-15H2,1H3,(H,24,27)/t16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.28622  SlogP: 1.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536865  Sterimol/B1: 2.77304  Sterimol/B2: 3.15795  Sterimol/B3: 4.74011
  Sterimol/B4: 9.00483  Sterimol/L: 18.6997 
 
 Surface and Volume Properties
  Accessible surface: 686.397  Positive charged surface: 462.96  Negative charged surface: 223.437  Volume: 402.25
  Hydrophobic surface: 540.596  Hydrophilic surface: 145.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.